IngredientID 2608
(2r,3s)-pterosin c 3-o-beta-(4′-p-coumaroyl)-glucopyra-noside
C29H34O10
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2608
- Core Entity Id
- 6087
- Source Entity Count
- 1
- Preferred Name
- (2r,3s)-pterosin c 3-o-beta-(4′-p-coumaroyl)-glucopyra-noside
- Name En
- Pubchem Id
- 24800718
- Smiles Canonical
- CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCO)C)OC3C(C(C(C(O3)CO)OC(=O)C=CC4=CC=C(C=C4)O)O)O
- Molecular Formula
- C29H34O10
- Molecular Weight
- 542.5810
- Inchikey
- XHAHKCFIMDRADG-KDMLICHCSA-N
- Inchi
- InChI=1S/C29H34O10/c1-14-12-20-23(15(2)19(14)10-11-30)24(34)16(3)27(20)39-29-26(36)25(35)28(21(13-31)37-29)38-22(33)9-6-17-4-7-18(32)8-5-17/h4-9,12,16,21,25-32,35-36H,10-11,13H2,1-3H3/b9-6+/t16-,21+,25+,26+,27-,28+,29-/m0/s1
- Isomeric Smiles
- C[C@@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4981
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2r,3s)-pterosin c 3-o-beta-(4′-p-coumaroyl)-glucopyra-noside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,3s)-pterosin c 3-o-beta-(4′-p-coumaroyl)-glucopyra-noside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL257383
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL257383
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2s,3s)-pterosin c 3-o-beta-(4′-p-coumaroyl)-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
CHEMBL401732
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL257383(2s,3s)-pterosin c 3-o-beta-(4′-p-coumaroyl)-glucopyranosideCHEMBL401732
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006501HBIN006729
Npass
NPC208676NPC130489
Tcmid
4178341782
Pub Chem
2480071824800714
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H34O10/c1-14-12-20-23(15(2)19(14)10-11-30)24(34)16(3)27(20)39-29-26(36)25(35)28(21(13-31)37-29)38-22(33)9-6-17-4-7-18(32)8-5-17/h4-9,12,16,21,25-32,35-36H,10-11,13H2,1-3H3/b9-6+/t16-,21+,25+,26+,27-,28+,29-/m0/s1
Mol Wt
542.5810000000002
Mol Log P
1.49814
In Ch Ikey
XHAHKCFIMDRADG-KDMLICHCSA-N
Num Hdonors
5
Drug Likeness
0.244
Num Hacceptors
10
Isomeric Smiles
C[C@@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O
Canonical Smiles
CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCO)C)OC3C(C(C(C(O3)CO)OC(=O)C=CC4=CC=C(C=C4)O)O)O
Herb Alias Names
CHEMBL257383
Molecular Formula
C29H34O10
Num Rotatable Bonds
8